2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 367092
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(C(=O)NCCCOc2cnccc2)N(C)C)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCCOc1cccnc1)N(C)C
• InChI: InChI=1S/C18H22FN3O2/c1-22(2)17(14-6-3-7-15(19)12-14)18(23)21-10-5-11-24-16-8-4-9-20-13-16/h3-4,6-9,12-13,17H,5,10-11H2,1-2H3,(H,21,23)
• InChIKey: SMVQTBOHDCMCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.432232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16181906
• LogD (pH = 7.4): 1.5287919
• Log P: 1.6503545
• 摩尔折射率: 90.6266 cm^3
• 极化性: 34.98472 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.67
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8